2-methyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine

C11H10F3N5S — CID 14278792

IUPAC2-methyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine
SMILESC/N=C(\N)Nc1nnc(-c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C11H10F3N5S/c1-16-9(15)17-10-19-18-8(20-10)6-4-2-3-5-7(6)11(12,13)14/h2-5H,1H3,(H3,15,16,17,19)
InChIKeyDFXPQKLHYNEHEP-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.58
Rot. Bonds2

About 2-methyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine

2-methyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine (PubChem CID 14278792) has the molecular formula C11H10F3N5S and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-methyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine
PubChem CID14278792
Molecular FormulaC11H10F3N5S
Molecular Weight301.30 g/mol
Exact Mass301.06
IUPAC Name2-methyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine
SMILESC/N=C(\N)Nc1nnc(-c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C11H10F3N5S/c1-16-9(15)17-10-19-18-8(20-10)6-4-2-3-5-7(6)11(12,13)14/h2-5H,1H3,(H3,15,16,17,19)
InChIKeyDFXPQKLHYNEHEP-UHFFFAOYSA-N
XLogP2.58
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine?
The IUPAC name of 2-methyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine (CID 14278792) is 2-methyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine.
What is the SMILES notation for 2-methyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine?
The canonical SMILES for 2-methyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine is C/N=C(\N)Nc1nnc(-c2ccccc2C(F)(F)F)s1.
What is the InChIKey of 2-methyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine?
The InChIKey is DFXPQKLHYNEHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5S/c1-16-9(15)17-10-19-18-8(20-10)6-4-2-3-5-7(6)11(12,13)14/h2-5H,1H3,(H3,15,16,17,19).
What are the key properties of 2-methyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine?
2-methyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine has a molecular weight of 301.30 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine is sourced from PubChem (CID 14278792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).